title: Ab initio predictions of zeolite structures and 29Si NMR chemical shifts.
abstract: A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of alpha-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed 29Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated 29Si NMR spectra.
authors.affiliation: Max-Planck-Gesellschaft, Arbeitsgruppe Quantenchemie an der Humboldt-Universität, Berlin, Germany.
authors.forename: B
authors.initials: B
authors.lastname: Bussemer
authors.forename: K P
authors.initials: KP
authors.lastname: Schröder
authors.forename: J
authors.initials: J
authors.lastname: Sauer
mesh_terms: D007554:Isotopes; D009682:Magnetic Resonance Spectroscopy; D012825:Silicon; D017641:Zeolites / Q000737:chemistry*
chemical_list: D007554:Isotopes; D017641:Zeolites; D012825:Silicon